UCL Discovery Stage
UCL home » Library Services » Electronic resources » UCL Discovery Stage

A variationally computed room temperature line list for AsH3

Coles, PA; Yurchenko, SN; Kovacich, RP; Hobby, J; Tennyson, J; (2019) A variationally computed room temperature line list for AsH3. Physical Chemistry Chemical Physics 10.1039/c8cp07110a. (In press). Green open access

[thumbnail of coles_8cp07110a.pdf]
Preview
Text
coles_8cp07110a.pdf - Published Version

Download (4MB) | Preview

Abstract

Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from ab initio electronic structure calculations is refined to experimental data, and the resulting energy levels display sub-wavenumber accuracy for all reliably known J = 0 term values under 6500 cm-1. After a small empirical adjustment of the band centres, our calculated (J = 1-6) rovibrational states reproduce 578 experimentally derived energies with a root-mean-square error of 0.122 cm-1. Absolute line intensities are computed using the refined PES and a new dipole moment surface (DMS) for transitions between states with energies up to 10 500 cm-1 and rotational quantum number J = 30. The computed DMS reproduces experimental line intensities to within 10% uncertainty for the ν1 and ν3 bands. Furthermore, our calculated absorption cross-sections display good agreement with the main absorption features recorded in the Pacific Northwest National Laboratory (PNNL) for the complete range of 600-6500 cm-1.

Type: Article
Title: A variationally computed room temperature line list for AsH3
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c8cp07110a
Publisher version: http://doi.org/10.1039/c8cp07110a
Language: English
Additional information: Copyright: This journal is © the Owner Societies 2019. Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery-pp.ucl.ac.uk/id/eprint/10067096
Downloads since deposit
2,988Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item